In Silico Screening and Molecular Docking Studies of Unique Phytoconstituents Present in Different Unripe Fruits as Potential Antidiabetic and Anti-hyperlipidemic Agents
Year: 2025
Type: article
Abstract: Lifestyle disorders like hyperlipidemia and Diabetes mellitus have become a threat to survival in the modern technology-based sedentary life generation. These chronic diseases need to be managed and cannot be completely cured even with medication. For lifestyle management, the consumption of natural products is a focus nowadays. Unripe fruits are rich in different phytocomponents, which show different biological activities. This study predicts the efficacy of different phytoconstituents of unripe fruits as anti-diabetic and anti-hyperlipidemic agents using in-silico approaches. Several components of unripe fruits were screened from the existing literature. Drug-like molecules were docked against proteins: α-amylase (1B2Y), DPP-IV (4A5S), HMG-CoA reductase (1DQ9), and PPAR-γ (4YT1) to quantify their binding affinities, RMSD values, and binding interaction, comparing against standard drugs. ADMET properties of ligands with satisfactory docking parameters were observed for further analysis. Multiple ligands showed a good molecular docking profile against different proteins. Based on in silico parameters, Limonin, artocarpin, reticuline, and phyllanthin were found to effectively interact with either of the receptors with acceptable ADMET properties. Further research can be extended to design the pharmacophore of these moieties and QSAR modelling, followed by synthesizing these molecules chemically to check their in vitro and in vivo properties.
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4415138125